(1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C25H30FN5O3 — CID 144642494

IUPAC(1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(O)CN1CC(C)(N(C)c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)[C@@H](C)N23)C1
InChIInChI=1S/C25H30FN5O3/c1-15(32)11-30-13-25(3,14-30)29(4)20-10-21-22(9-18(20)17-7-5-6-8-19(17)26)34-12-23-27-28-24(33)16(2)31(21)23/h5-10,15-16,32H,11-14H2,1-4H3,(H,28,33)/t15?,16-/m1/s1
InChIKeyJCNWUKCDTIXGGQ-OEMAIJDKSA-N
MW467.55 g/mol
LogP2.41
Rot. Bonds5

About (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 144642494) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID144642494
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name(1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(O)CN1CC(C)(N(C)c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)[C@@H](C)N23)C1
InChIInChI=1S/C25H30FN5O3/c1-15(32)11-30-13-25(3,14-30)29(4)20-10-21-22(9-18(20)17-7-5-6-8-19(17)26)34-12-23-27-28-24(33)16(2)31(21)23/h5-10,15-16,32H,11-14H2,1-4H3,(H,28,33)/t15?,16-/m1/s1
InChIKeyJCNWUKCDTIXGGQ-OEMAIJDKSA-N
XLogP2.41
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(2,2,2-trifluoroacetyl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123585977
(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295938
tert-butyl 3-[[8-(2-fluorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]-methylamino]-3-methylazetidine-1-carboxylate
CID 123417669
8-[2-(hydroxymethyl)phenyl]-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90284088
(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90230667
acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 159742742
(1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295921
(1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90296934
8-(2-fluorophenyl)-9-[1-(2-hydroxyethyl)-3-methylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123642910
(1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295954
8-(2-fluorophenyl)-1-methyl-9-(1-methylpyrrolidin-3-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123483221
8-(2-fluorophenyl)-1-methyl-9-piperidin-3-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123429418

Frequently Asked Questions

What is the IUPAC name of (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 144642494) is (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC(O)CN1CC(C)(N(C)c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)[C@@H](C)N23)C1.
What is the InChIKey of (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is JCNWUKCDTIXGGQ-OEMAIJDKSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-15(32)11-30-13-25(3,14-30)29(4)20-10-21-22(9-18(20)17-7-5-6-8-19(17)26)34-12-23-27-28-24(33)16(2)31(21)23/h5-10,15-16,32H,11-14H2,1-4H3,(H,28,33)/t15?,16-/m1/s1.
What are the key properties of (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 467.55 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-(2-fluorophenyl)-9-[[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]-methylamino]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 144642494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).